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CHEMDIV-ZINC06797840

 MMsINC code: MMs01026335
Type: Neutral
Formula: C13H13NO3S
SMILES:   s1c(ccc1C(O)=O)CNc1ccccc1OC
InChI:   InChI=1/C13H13NO3S/c1-17-11-5-3-2-4-10(11)14-8-9-6-7-12(18-9)13(15)16/h2-7,14H,8H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=58.0439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.317 g/mol  logS: -2.92861  SlogP: 3.3334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612935  Sterimol/B1: 2.45194  Sterimol/B2: 3.55072  Sterimol/B3: 3.7494
  Sterimol/B4: 7.40332  Sterimol/L: 15.1672 
 
 Surface and Volume Properties
  Accessible surface: 495.854  Positive charged surface: 292.998  Negative charged surface: 202.855  Volume: 240.75
  Hydrophobic surface: 374.587  Hydrophilic surface: 121.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01026336
CHEMDIV-ZINC06797840